(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C31H25N3O4 — CID 108698404

About (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698404) has the molecular formula C31H25N3O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108698404
• Molecular Formula: C31H25N3O4
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.18
• IUPAC Name: (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2nc3cc(C)c(C)cc3[nH]2)cc1
• InChI: InChI=1S/C31H25N3O4/c1-17-14-24-25(15-18(17)2)33-31(32-24)34-27(20-10-12-23(38-3)13-11-20)26(29(36)30(34)37)28(35)22-9-8-19-6-4-5-7-21(19)16-22/h4-16,27,35H,1-3H3,(H,32,33)/b28-26+
• InChIKey: JYJAYDGHPGJXIF-BYCLXTJYSA-N
• XLogP: 5.97
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698404) is (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2nc3cc(C)c(C)cc3[nH]2)cc1.

What is the InChIKey of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is JYJAYDGHPGJXIF-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H25N3O4/c1-17-14-24-25(15-18(17)2)33-31(32-24)34-27(20-10-12-23(38-3)13-11-20)26(29(36)30(34)37)28(35)22-9-8-19-6-4-5-7-21(19)16-22/h4-16,27,35H,1-3H3,(H,32,33)/b28-26+.

What are the key properties of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.56 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).